Home | Highlights 2013

Highlights 2013

Research highlights 2013

Pseudosymmetry Analysis of Molecular Orbitals

D. Casanova, P. Alemany, A. Falceto, A. Carreras, S. Alvarez.

J. Comp. Chem., 34 (2013) 1321.

A Comparison Model Between Density Functional and Wave Function Theories by Means of the Löwdin Partitioning Technique

M. Caballero, I. de P. R. Moreira, J. M. Bofill

J. Chem. Phys., 138 (2013) 174107.

A Cartography of the Van der Waals Territory

S. Alvarez

Dalton Trans. 42 (2013), 8617-8636.

Mononuclear Single-Molecule Magnets: Tailoring the Magnetic Anisotropy of First Row Transition-Metal Complexes

S Gómez-Coca, E. Cremades, N. Aliaga-Alcaide, E. Ruiz

J. Am. Chem. Soc. 135 (2013), 7010-7018

Keys for the Existence of Stable Dimers of Bis-tetrathiafulvalene (bis-TTF)-Functionalized Molecular Clips Presenting [TTF]·+···[TTF]·+ Long, Multicenter Bonds at Room Temperature

M. Fumanal, M. Capdevila-Cortada, J. S. Miller, J. J. Novoa.

J. Am. Chem. Soc. 135 (2013) 13814.

CO2 Hydrogenation on Au/TiC, Cu/TiC, and Ni/TiC Catalytst: Production of CO, Methanol, and Methane.

J.A. Rodriguez, J. Evans, L. Feria, A.B. Vidal, P. Liu, K. Nakamura, F. Illas

J. Catal., 307 (2013) 162.

Ultrafast Deactivation Mechanism of the Excited Singlet in the Light-Induced Spin Crossover of [Fe(2,2’-bipyridine)3]2+

C. Sousa, C. de Graaf, A. Rudavskyi, R. Broer, J. Tatchen, M. Etinski, C. M. Marian Chem. Eur. J. 19 (2013) 17541

Nanofilm versus Bulk Polymorphism in Wurtzite Materials

I. Demiroglu and S. T. Bromley

Phys. Rev. Lett., 110 (2013) 245501.

Effect of MgO(100) support on structure and properties of Pd and Pt nanoparticles with 49-155 atoms

S.M. Kozlov, H.A. Aleksandrov, J. Goniakowski, K.M. Neyman.

J. Chem. Phys., 139 (2013) 084701, 1-10

Effect of crowding by Dextrans in enzymatic reactions

I. Pastor, C. Balcells, L. Pitulice, E. Vilaseca, S. Madurga, A. Isvoran, M. Cascante, F.

Biophysical Chemistry, 185 (2013) 8

Structural analysis of the inhibition of APRIL by TACI and BCMA through molecular dynamics simulations

M. González-Mendióroz, A-B. Álvarez-Vázquez, J. Rubio-Martinez

J. Mol. Graph Model., 39 (2013) 13

Formation of a covalent glycosyl-enzyme species in a retaining glycosyltransferase

V. Rojas-Cervellera, A. Ardèvol, M. Boero, A. Planas, C. Rovira.

Chem. Eur. J. 42 (2013) 14018.

Negative feedback self-regulation contributes to robust and high-fidelity transmembrane signall transduction

M.A. Serrano, M. Jurado, R. Reigada.

J. R. Soc. Interface, 10 (2013) 20130581.

Elementary reaction processes involving atomic and molecular oxygen on ZrB2 (0001) surface

P. Gamallo, R. Sayós

J. Phys. Chem. C 117 (2013) 5831.

The reaction of formaldehyde carbonyl oxide with the methyl peroxy radical and its relevance in the chemistry of the atmosphere

J.M. Anglada, S. Olivella, A. Solé

Phys. Chem. Chem. Phys., 15 (2013) 18921.

A Model Potential for Acetonitrile: from Small Clusters to Liquid

M. Albertí, A. Amat, F. De Angelis, F. Pirani

J. Phys. Chem. B., 117 (2013) 7065.

Resonances in the Ne + H2+ → NeH+ + H Proton-Transfer Reaction

P. Gamallo, F. Huarte-Larranã ga, M. González.

J. Phys. Chem. A, 117 (2013) 5393-5400